Related papers: Fast ion diffusion, superionic conductivity and ph…
Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. High-fidelity modeling of these systems can be achieved with density functional theory molecular dynamics in…
We report a lattice dynamics study of relative stability of various phases of natural silicates MSiO4 (M=Zr, Hf, Th, U) as a function of pressure (P) and temperature (T), which is important in the context of their use in nuclear waste…
We report on studies of the structure and dynamics of the (001)surface of single crystal LiCu2O2, investigated by He beam scattering at room temperature, and with lattice dynamical models. The best fit surface corrugation to measured…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…
We propose a method for measuring the temperature of fermionic atoms in an optical lattice potential from the intensity of the scattered light in the far-field diffraction pattern. We consider a single-component gas in a tightly-confined…
Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…
A potential superionic material LiY(SO$_4$)$_2$ has been excavated from the published literatures because its synthesis method and experiment data implied it exists the superionic state. We use \textit{ab initio} calculation to analyzing…
Inelastic-neutron-scattering measurements were performed on a single crystal of the heavy-fermion paramagnet UTe$_2$ above its superconducting temperature. We confirm the presence of antiferromagnetic fluctuations with the incommensurate…
Ultrafast light pulses can modify the electronic properties of quantum materials by perturbing the underlying, intertwined degrees of freedom. In particular, iron-based superconductors exhibit a strong coupling among electronic nematic…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
The coexistence of high-temperature intrinsic ferromagnetic ordering, large magnetic anisotropy, along with novel mechanical properties such as ferroelasticity and flexibility, in experimental feasible two-dimensional (2D) crystals is…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
New dielectric transitions are observed at common temperatures 32K and 245K, in isostructural $La_{2}CuO_{4+x}$ and $La_{5/3}Sr_{1/3}NiO_{4},$ that are signatures of local lattice (octahedral) instabilities. The present dielectric…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
Quasi-one-dimensional lattice systems such as flux ladders with artificial gauge fields host rich quantum-phase diagrams that have attracted great interest. However, so far, most of the work on these systems has concentrated on…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…